(3S,9aR)-3-(hydroxymethyl)-2-methyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 491312
• 分子式: C20H30N4O3S
• 平均质量: 406.5422
• 单一同位素质量: 406.20386184
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CO)C)CN(Cc1sc(cc1)CN1CCCCC1)CC2
• Canonical SMILES: OC[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C20H30N4O3S/c1-21-18(14-25)20(27)24-10-9-23(13-17(24)19(21)26)12-16-6-5-15(28-16)11-22-7-3-2-4-8-22/h5-6,17-18,25H,2-4,7-14H2,1H3/t17-,18+/m1/s1
• InChIKey: FRPGRZSXVDITPW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(hydroxymethyl)-2-methyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(hydroxymethyl)-2-methyl-8-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(hydroxymethyl)-2-methyl-8-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 14.8360405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7304676
• LogD (pH = 7.4): -1.1819427
• Log P: 0.3792726
• 摩尔折射率: 109.2047 cm^3
• 极化性: 42.38502 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: 1.33
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5